FMO DATABASE

FMODB ID: 98KJ2

Calculation Name: 4B9X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4B9X

Chain ID: A

ChEMBL ID:

UniProt ID: Q99MV1

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	196
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2130749.51197
FMO2-HF: Nuclear repulsion	2052052.276735
FMO2-HF: Total energy	-78697.235235
FMO2-MP2: Total energy	-78922.587054

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:697:LEU)

Summations of interaction energy for fragment #1(A:697:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-9.083	-1.901	4.382	-2.873	-8.69	-0.006

Interaction energy analysis for fragmet #1(A:697:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / q_NPA : -0.052

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	699	TRP	0	0.013	-0.001	3.811	-0.763	1.220	-0.021	-0.873	-1.088	0.000
4	A	700	THR	0	0.040	0.019	6.280	0.092	0.092	0.000	0.000	0.000	0.000
5	A	701	TRP	0	0.016	0.012	10.013	-0.016	-0.016	0.000	0.000	0.000	0.000
6	A	702	VAL	0	-0.019	-0.010	13.187	0.016	0.016	0.000	0.000	0.000	0.000
7	A	703	GLU	-1	-0.892	-0.930	15.511	-0.420	-0.420	0.000	0.000	0.000	0.000
8	A	704	PHE	0	-0.027	-0.020	18.265	0.026	0.026	0.000	0.000	0.000	0.000
9	A	705	THR	0	-0.058	-0.014	22.024	0.005	0.005	0.000	0.000	0.000	0.000
10	A	706	VAL	0	0.025	-0.015	25.119	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	707	ASP	-1	-0.935	-0.968	27.853	-0.101	-0.101	0.000	0.000	0.000	0.000
12	A	708	GLU	-1	-0.845	-0.910	24.474	-0.170	-0.170	0.000	0.000	0.000	0.000
13	A	709	THR	0	-0.057	-0.035	28.421	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	710	VAL	0	-0.011	-0.017	24.746	0.002	0.002	0.000	0.000	0.000	0.000
15	A	711	ASP	-1	-0.879	-0.935	28.104	-0.114	-0.114	0.000	0.000	0.000	0.000
16	A	712	VAL	0	-0.028	-0.011	24.966	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	713	VAL	0	0.009	-0.003	25.206	0.015	0.015	0.000	0.000	0.000	0.000
18	A	714	VAL	0	0.012	0.012	25.247	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	715	CYS	0	-0.047	0.004	21.356	0.006	0.006	0.000	0.000	0.000	0.000
20	A	716	MET	0	0.000	0.000	21.490	0.016	0.016	0.000	0.000	0.000	0.000
21	A	717	MET	0	-0.026	-0.033	24.469	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	718	TYR	0	-0.010	0.005	22.882	0.004	0.004	0.000	0.000	0.000	0.000
23	A	719	SER	0	-0.060	-0.038	28.332	0.013	0.013	0.000	0.000	0.000	0.000
24	A	720	PRO	0	0.039	0.005	29.741	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	721	GLY	0	-0.010	-0.005	29.473	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	722	GLU	-1	-0.962	-0.968	23.582	-0.225	-0.225	0.000	0.000	0.000	0.000
27	A	723	PHE	0	-0.003	-0.004	25.231	0.011	0.011	0.000	0.000	0.000	0.000
28	A	724	TYR	0	0.009	0.016	18.745	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	725	CYS	0	-0.020	-0.006	21.950	0.024	0.024	0.000	0.000	0.000	0.000
30	A	726	HIS	0	0.015	0.011	18.744	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	727	PHE	0	0.039	-0.007	20.943	0.020	0.020	0.000	0.000	0.000	0.000
32	A	728	LEU	0	-0.041	-0.021	21.885	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	729	LYS	1	0.843	0.905	20.663	0.228	0.228	0.000	0.000	0.000	0.000
34	A	730	ASP	-1	-0.908	-0.956	19.879	-0.201	-0.201	0.000	0.000	0.000	0.000
35	A	731	ASP	-1	-0.887	-0.949	20.389	-0.127	-0.127	0.000	0.000	0.000	0.000
36	A	732	ALA	0	-0.024	0.004	18.960	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	733	LEU	0	-0.003	-0.019	19.060	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	734	GLU	-1	-0.905	-0.937	20.937	-0.111	-0.111	0.000	0.000	0.000	0.000
39	A	735	LYS	1	0.884	0.926	16.525	0.172	0.172	0.000	0.000	0.000	0.000
40	A	736	LEU	0	-0.037	-0.014	15.016	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	737	ASP	-1	-0.906	-0.945	16.657	-0.191	-0.191	0.000	0.000	0.000	0.000
42	A	738	ASP	-1	-0.918	-0.959	17.911	-0.122	-0.122	0.000	0.000	0.000	0.000
43	A	739	LEU	0	-0.090	-0.044	10.624	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	740	ASN	0	0.048	-0.007	14.228	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	741	GLN	0	-0.020	0.006	15.688	0.007	0.007	0.000	0.000	0.000	0.000
46	A	742	SER	0	-0.034	-0.017	13.688	0.025	0.025	0.000	0.000	0.000	0.000
47	A	743	LEU	0	-0.030	-0.027	9.367	0.002	0.002	0.000	0.000	0.000	0.000
48	A	744	ALA	0	0.016	0.023	13.332	0.005	0.005	0.000	0.000	0.000	0.000
49	A	745	ASP	-1	-0.908	-0.952	16.627	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	746	TYR	0	-0.122	-0.073	7.960	0.052	0.052	0.000	0.000	0.000	0.000
51	A	747	CYS	0	-0.064	-0.027	12.106	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	748	ALA	0	0.002	0.025	13.898	0.009	0.009	0.000	0.000	0.000	0.000
53	A	749	GLN	0	-0.022	-0.020	14.103	0.030	0.030	0.000	0.000	0.000	0.000
54	A	750	LYS	1	0.906	0.935	16.639	-0.043	-0.043	0.000	0.000	0.000	0.000
55	A	751	PRO	0	0.024	0.013	14.339	0.012	0.012	0.000	0.000	0.000	0.000
56	A	752	PRO	0	0.059	0.028	9.964	0.034	0.034	0.000	0.000	0.000	0.000
57	A	753	ASN	0	-0.055	-0.008	10.321	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	754	GLY	0	-0.027	-0.014	11.146	0.020	0.020	0.000	0.000	0.000	0.000
59	A	755	PHE	0	0.039	0.023	5.032	0.027	0.027	0.000	0.000	0.000	0.000
60	A	756	LYS	1	0.955	0.979	8.727	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	757	ALA	0	0.008	0.002	8.185	-0.029	-0.029	0.000	0.000	0.000	0.000
62	A	758	GLU	-1	-0.951	-0.986	8.383	-0.187	-0.187	0.000	0.000	0.000	0.000
63	A	759	ILE	0	0.024	0.013	8.538	-0.078	-0.078	0.000	0.000	0.000	0.000
64	A	760	GLY	0	-0.006	0.000	8.850	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	761	ARG	1	0.883	0.960	3.468	-0.310	0.007	0.009	-0.055	-0.271	0.000
66	A	762	PRO	0	0.023	0.006	2.276	-1.119	-0.191	1.719	-0.499	-2.147	0.002
67	A	763	CYS	0	-0.095	-0.035	3.920	-0.118	0.254	0.006	-0.104	-0.274	0.000
68	A	764	CYS	0	0.007	0.013	6.134	-0.084	-0.084	0.000	0.000	0.000	0.000
69	A	765	ALA	0	0.035	0.016	9.115	0.062	0.062	0.000	0.000	0.000	0.000
70	A	766	PHE	0	0.000	0.001	12.248	0.003	0.003	0.000	0.000	0.000	0.000
71	A	767	PHE	0	0.012	0.013	15.763	0.007	0.007	0.000	0.000	0.000	0.000
72	A	768	SER	0	0.002	-0.021	18.288	0.012	0.012	0.000	0.000	0.000	0.000
73	A	769	GLY	0	-0.038	-0.018	21.714	0.012	0.012	0.000	0.000	0.000	0.000
74	A	770	ASP	-1	-0.857	-0.932	20.999	-0.168	-0.168	0.000	0.000	0.000	0.000
75	A	771	GLY	0	-0.042	-0.006	21.277	0.009	0.009	0.000	0.000	0.000	0.000
76	A	772	ASN	0	-0.003	0.009	18.173	0.017	0.017	0.000	0.000	0.000	0.000
77	A	773	TRP	0	-0.025	-0.015	12.594	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	774	TYR	0	-0.030	-0.015	13.105	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	775	ARG	1	0.745	0.844	8.196	0.674	0.674	0.000	0.000	0.000	0.000
80	A	776	ALA	0	-0.002	-0.009	8.348	0.068	0.068	0.000	0.000	0.000	0.000
81	A	777	LEU	0	0.000	0.009	7.086	-0.127	-0.127	0.000	0.000	0.000	0.000
82	A	778	VAL	0	-0.034	-0.008	8.010	0.107	0.107	0.000	0.000	0.000	0.000
83	A	779	LYS	1	0.915	0.957	10.299	0.328	0.328	0.000	0.000	0.000	0.000
84	A	780	GLU	-1	-0.929	-0.983	13.622	-0.216	-0.216	0.000	0.000	0.000	0.000
85	A	781	ILE	0	0.005	0.008	12.949	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	782	LEU	0	-0.019	-0.004	16.454	0.010	0.010	0.000	0.000	0.000	0.000
87	A	783	PRO	0	-0.002	-0.011	20.081	0.007	0.007	0.000	0.000	0.000	0.000
88	A	784	SER	0	-0.029	-0.010	21.960	0.008	0.008	0.000	0.000	0.000	0.000
89	A	785	GLY	0	0.010	0.012	19.305	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	786	ASN	0	-0.025	-0.020	17.996	0.001	0.001	0.000	0.000	0.000	0.000
91	A	787	VAL	0	-0.002	-0.010	12.412	0.000	0.000	0.000	0.000	0.000	0.000
92	A	788	LYS	1	0.942	0.985	15.848	0.213	0.213	0.000	0.000	0.000	0.000
93	A	789	VAL	0	0.018	0.005	11.520	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	790	HIS	0	-0.014	-0.006	12.715	0.022	0.022	0.000	0.000	0.000	0.000
95	A	791	PHE	0	0.072	0.021	12.242	-0.071	-0.071	0.000	0.000	0.000	0.000
96	A	792	VAL	0	0.000	0.004	9.669	0.041	0.041	0.000	0.000	0.000	0.000
97	A	793	ASP	-1	-0.742	-0.860	12.671	-0.528	-0.528	0.000	0.000	0.000	0.000
98	A	794	TYR	0	-0.004	-0.013	14.881	0.038	0.038	0.000	0.000	0.000	0.000
99	A	795	GLY	0	0.032	0.013	16.576	0.028	0.028	0.000	0.000	0.000	0.000
100	A	796	ASN	0	-0.024	0.006	18.167	0.000	0.000	0.000	0.000	0.000	0.000
101	A	797	VAL	0	-0.042	-0.041	16.984	-0.036	-0.036	0.000	0.000	0.000	0.000
102	A	798	GLU	-1	-0.903	-0.943	17.330	-0.175	-0.175	0.000	0.000	0.000	0.000
103	A	799	GLU	-1	-0.974	-0.988	17.603	-0.160	-0.160	0.000	0.000	0.000	0.000
104	A	800	VAL	0	0.022	0.021	14.860	0.008	0.008	0.000	0.000	0.000	0.000
105	A	801	THR	0	0.014	-0.004	17.416	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	802	THR	0	0.027	-0.002	14.766	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	803	ASP	-1	-0.961	-0.971	14.293	-0.081	-0.081	0.000	0.000	0.000	0.000
108	A	804	GLN	0	-0.055	-0.013	15.689	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	805	LEU	0	0.002	-0.004	10.531	-0.039	-0.039	0.000	0.000	0.000	0.000
110	A	806	GLN	0	-0.004	-0.003	9.339	0.051	0.051	0.000	0.000	0.000	0.000
111	A	807	ALA	0	0.006	0.001	4.947	-0.067	-0.067	0.000	0.000	0.000	0.000
112	A	808	ILE	0	0.037	0.021	2.634	-0.492	-0.035	0.730	-0.210	-0.977	-0.001
113	A	809	LEU	0	-0.009	-0.006	3.359	-1.547	-0.471	0.096	-0.450	-0.722	-0.003
114	A	810	PRO	0	0.041	-0.004	2.650	-1.423	-0.438	0.661	-0.265	-1.382	0.001
115	A	811	GLN	0	0.039	0.026	3.812	-0.229	-0.179	0.007	0.006	-0.063	0.000
116	A	812	PHE	0	-0.011	-0.005	6.539	0.022	0.022	0.000	0.000	0.000	0.000
117	A	813	LEU	0	-0.024	-0.017	2.537	-1.514	-0.500	1.175	-0.423	-1.766	-0.005
118	A	814	LEU	0	-0.035	0.000	6.567	0.005	0.005	0.000	0.000	0.000	0.000
119	A	815	LEU	0	-0.005	0.019	9.225	0.041	0.041	0.000	0.000	0.000	0.000
120	A	816	PRO	0	0.068	0.043	10.501	-0.127	-0.127	0.000	0.000	0.000	0.000
121	A	817	PHE	0	-0.021	0.000	6.547	0.013	0.013	0.000	0.000	0.000	0.000
122	A	818	GLN	0	0.019	-0.042	12.138	0.078	0.078	0.000	0.000	0.000	0.000
123	A	819	GLY	0	-0.004	0.020	15.363	0.049	0.049	0.000	0.000	0.000	0.000
124	A	820	MET	0	-0.016	-0.002	15.395	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	821	GLN	0	0.035	0.024	18.697	0.010	0.010	0.000	0.000	0.000	0.000
126	A	822	CYS	0	-0.072	-0.042	20.695	0.001	0.001	0.000	0.000	0.000	0.000
127	A	823	TRP	0	-0.031	-0.009	22.926	0.000	0.000	0.000	0.000	0.000	0.000
128	A	824	LEU	0	-0.009	-0.003	27.673	0.002	0.002	0.000	0.000	0.000	0.000
129	A	825	VAL	0	0.036	0.027	30.031	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	826	ASP	-1	-0.925	-0.970	32.279	-0.099	-0.099	0.000	0.000	0.000	0.000
131	A	827	ILE	0	-0.037	-0.031	34.144	0.008	0.008	0.000	0.000	0.000	0.000
132	A	828	GLN	0	-0.044	-0.024	35.065	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	829	PRO	0	-0.012	-0.020	35.245	0.004	0.004	0.000	0.000	0.000	0.000
134	A	830	PRO	0	0.007	0.017	38.058	0.002	0.002	0.000	0.000	0.000	0.000
135	A	831	ASN	0	-0.025	-0.012	41.446	0.005	0.005	0.000	0.000	0.000	0.000
136	A	832	LYS	1	0.953	0.953	38.530	0.079	0.079	0.000	0.000	0.000	0.000
137	A	833	HIS	0	0.014	0.019	34.515	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	834	TRP	0	0.090	0.038	31.664	0.010	0.010	0.000	0.000	0.000	0.000
139	A	835	THR	0	0.031	0.019	36.397	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	836	LYS	1	1.001	0.970	35.285	0.095	0.095	0.000	0.000	0.000	0.000
141	A	837	GLU	-1	-0.927	-0.963	37.827	-0.073	-0.073	0.000	0.000	0.000	0.000
142	A	838	ALA	0	0.021	0.017	37.775	0.000	0.000	0.000	0.000	0.000	0.000
143	A	839	THR	0	-0.009	-0.015	32.555	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	840	ALA	0	-0.012	-0.001	34.976	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	841	ARG	1	0.927	0.961	37.289	0.078	0.078	0.000	0.000	0.000	0.000
146	A	842	PHE	0	0.042	0.024	30.173	0.002	0.002	0.000	0.000	0.000	0.000
147	A	843	GLN	0	0.023	0.003	30.377	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	844	ALA	0	-0.058	-0.032	34.220	0.000	0.000	0.000	0.000	0.000	0.000
149	A	845	CYM	-1	-0.874	-0.873	36.862	-0.085	-0.085	0.000	0.000	0.000	0.000
150	A	846	VAL	0	0.000	0.007	31.347	0.000	0.000	0.000	0.000	0.000	0.000
151	A	847	VAL	0	-0.018	0.001	31.919	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	848	GLY	0	-0.038	-0.017	31.428	0.006	0.006	0.000	0.000	0.000	0.000
153	A	849	LEU	0	-0.011	-0.002	31.863	0.008	0.008	0.000	0.000	0.000	0.000
154	A	850	LYS	1	0.918	0.976	30.189	0.099	0.099	0.000	0.000	0.000	0.000
155	A	851	LEU	0	-0.033	-0.008	30.754	0.008	0.008	0.000	0.000	0.000	0.000
156	A	852	GLN	0	0.014	0.003	30.607	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	853	ALA	0	0.008	0.002	27.717	0.002	0.002	0.000	0.000	0.000	0.000
158	A	854	ARG	1	0.965	0.990	29.745	0.108	0.108	0.000	0.000	0.000	0.000
159	A	855	VAL	0	0.000	-0.005	24.521	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	856	VAL	0	-0.019	-0.011	27.612	0.007	0.007	0.000	0.000	0.000	0.000
161	A	857	GLU	-1	-0.923	-0.961	27.141	-0.148	-0.148	0.000	0.000	0.000	0.000
162	A	858	ILE	0	0.013	0.020	21.385	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	859	THR	0	-0.058	-0.034	21.145	0.004	0.004	0.000	0.000	0.000	0.000
164	A	860	ALA	0	0.017	0.001	16.556	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	861	ASN	0	-0.087	-0.048	15.854	-0.039	-0.039	0.000	0.000	0.000	0.000
166	A	862	GLY	0	0.087	0.045	18.141	0.022	0.022	0.000	0.000	0.000	0.000
167	A	863	VAL	0	-0.046	-0.006	20.268	0.005	0.005	0.000	0.000	0.000	0.000
168	A	864	GLY	0	0.042	0.026	23.275	0.003	0.003	0.000	0.000	0.000	0.000
169	A	865	VAL	0	-0.025	-0.035	26.121	0.005	0.005	0.000	0.000	0.000	0.000
170	A	866	GLU	-1	-0.853	-0.917	28.822	-0.102	-0.102	0.000	0.000	0.000	0.000
171	A	867	LEU	0	-0.003	0.001	28.783	0.000	0.000	0.000	0.000	0.000	0.000
172	A	868	THR	0	0.001	-0.016	32.646	0.009	0.009	0.000	0.000	0.000	0.000
173	A	869	ASP	-1	-0.820	-0.899	34.883	-0.089	-0.089	0.000	0.000	0.000	0.000
174	A	870	LEU	0	-0.024	-0.024	35.863	0.005	0.005	0.000	0.000	0.000	0.000
175	A	871	SER	0	-0.028	-0.006	38.763	0.005	0.005	0.000	0.000	0.000	0.000
176	A	872	THR	0	-0.039	-0.017	40.163	0.006	0.006	0.000	0.000	0.000	0.000
177	A	873	PRO	0	0.004	-0.018	42.917	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	874	TYR	0	-0.080	-0.021	45.289	0.001	0.001	0.000	0.000	0.000	0.000
179	A	875	PRO	0	0.017	0.004	40.715	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	876	LYS	1	0.816	0.855	39.657	0.085	0.085	0.000	0.000	0.000	0.000
181	A	877	ILE	0	0.022	0.014	37.041	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	878	ILE	0	0.018	0.005	34.534	0.003	0.003	0.000	0.000	0.000	0.000
183	A	879	SER	0	0.040	-0.007	35.565	0.005	0.005	0.000	0.000	0.000	0.000
184	A	880	ASP	-1	-0.870	-0.943	37.342	-0.077	-0.077	0.000	0.000	0.000	0.000
185	A	881	VAL	0	-0.122	-0.052	40.100	0.006	0.006	0.000	0.000	0.000	0.000
186	A	882	LEU	0	0.035	0.019	36.091	0.003	0.003	0.000	0.000	0.000	0.000
187	A	883	ILE	0	-0.017	0.002	39.757	0.003	0.003	0.000	0.000	0.000	0.000
188	A	884	ARG	1	0.895	0.941	42.556	0.072	0.072	0.000	0.000	0.000	0.000
189	A	885	GLU	-1	-0.902	-0.957	43.166	-0.071	-0.071	0.000	0.000	0.000	0.000
190	A	886	GLN	0	-0.073	-0.037	45.312	0.001	0.001	0.000	0.000	0.000	0.000
191	A	887	LEU	0	-0.002	0.014	40.935	0.000	0.000	0.000	0.000	0.000	0.000
192	A	888	VAL	0	-0.050	-0.023	37.329	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	889	LEU	0	-0.026	0.007	40.170	0.005	0.005	0.000	0.000	0.000	0.000
194	A	890	ARG	1	1.019	1.007	39.524	0.071	0.071	0.000	0.000	0.000	0.000
195	A	891	CYS	0	-0.031	-0.002	35.697	0.002	0.002	0.000	0.000	0.000	0.000
196	A	892	GLY	0	-0.022	0.004	39.207	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:697:LEU)